Information card for entry 4130465

Structure parameters

• Formula: C4 H7 N9 O8
• Calculated formula: C4 H7 N9 O8
• SMILES: O=N(=O)C(N(=O)=O)=C1NC(=NN1)C(=N([O-])=O)N(=O)=O.N[NH3+]
• Title of publication: Energetic Salts Based on 3,5-Bis(dinitromethyl)-1,2,4-triazole Monoanion and Dianion: Controllable Preparation, Characterization, and High Performance.
• Authors of publication: Zhang, Jiaheng; Dharavath, Srinivas; Mitchell, Lauren A.; Parrish, Damon A.; Shreeve, Jean'ne M.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 24
• Pages of publication: 7500 - 7503
• a: 9.7563 ± 0.0013 Å
• b: 12.9792 ± 0.0017 Å
• c: 17.373 ± 0.002 Å
• α: 87.744 ± 0.002°
• β: 73.849 ± 0.002°
• γ: 81.576 ± 0.002°
• Cell volume: 2090.3 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1033
• Residual factor for significantly intense reflections: 0.0496
• Weighted residual factors for significantly intense reflections: 0.1032
• Weighted residual factors for all reflections included in the refinement: 0.1252
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No